1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-(4-fluoropiperidin-3-yl)urea

C21H25FN4O3S — CID 153401134

IUPAC1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-(4-fluoropiperidin-3-yl)urea
SMILESCOc1cc(-c2nc(NC(=O)NC3CNCCC3F)cs2)ccc1C1=CCOCC1
InChIInChI=1S/C21H25FN4O3S/c1-28-18-10-14(2-3-15(18)13-5-8-29-9-6-13)20-25-19(12-30-20)26-21(27)24-17-11-23-7-4-16(17)22/h2-3,5,10,12,16-17,23H,4,6-9,11H2,1H3,(H2,24,26,27)
InChIKeyREYUVHUHOIZGFN-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.44
Rot. Bonds5

About 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-(4-fluoropiperidin-3-yl)urea

1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-(4-fluoropiperidin-3-yl)urea (PubChem CID 153401134) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-(4-fluoropiperidin-3-yl)urea.

Molecular Properties

Compound Name1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-(4-fluoropiperidin-3-yl)urea
PubChem CID153401134
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-(4-fluoropiperidin-3-yl)urea
SMILESCOc1cc(-c2nc(NC(=O)NC3CNCCC3F)cs2)ccc1C1=CCOCC1
InChIInChI=1S/C21H25FN4O3S/c1-28-18-10-14(2-3-15(18)13-5-8-29-9-6-13)20-25-19(12-30-20)26-21(27)24-17-11-23-7-4-16(17)22/h2-3,5,10,12,16-17,23H,4,6-9,11H2,1H3,(H2,24,26,27)
InChIKeyREYUVHUHOIZGFN-UHFFFAOYSA-N
XLogP3.44
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-(4-fluoropiperidin-3-yl)urea?
The IUPAC name of 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-(4-fluoropiperidin-3-yl)urea (CID 153401134) is 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-(4-fluoropiperidin-3-yl)urea.
What is the SMILES notation for 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-(4-fluoropiperidin-3-yl)urea?
The canonical SMILES for 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-(4-fluoropiperidin-3-yl)urea is COc1cc(-c2nc(NC(=O)NC3CNCCC3F)cs2)ccc1C1=CCOCC1.
What is the InChIKey of 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-(4-fluoropiperidin-3-yl)urea?
The InChIKey is REYUVHUHOIZGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-28-18-10-14(2-3-15(18)13-5-8-29-9-6-13)20-25-19(12-30-20)26-21(27)24-17-11-23-7-4-16(17)22/h2-3,5,10,12,16-17,23H,4,6-9,11H2,1H3,(H2,24,26,27).
What are the key properties of 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-(4-fluoropiperidin-3-yl)urea?
1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-(4-fluoropiperidin-3-yl)urea has a molecular weight of 432.52 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-(4-fluoropiperidin-3-yl)urea is sourced from PubChem (CID 153401134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).